Task 36839699
| Name | index_969348-SFARR_PYSCF_geomopt_s5_p3-0-1-RND9352_2 |
| Workunit | 30023216 |
| Created | 26 Nov 2024, 14:03:20 UTC |
| Sent | 26 Nov 2024, 14:29:11 UTC |
| Report deadline | 1 Dec 2024, 14:29:11 UTC |
| Received | 26 Nov 2024, 14:54:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 634307 |
| Run time | 46 sec |
| CPU time | 20 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 14,904.13 GFLOPS |
| Application version | Quantum chemistry calculations on GPU v1.05 (cuda1121) x86_64-pc-linux-gnu |
| Peak working set size | 0.00 MB |
| Peak swap size | 0.00 MB |
| Peak disk usage | 0.00 MB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2024-11-26 15:35:57 (525988): wrapper (8.1.26018): starting
2024-11-26 15:36:17 (525988): wrapper: running bin/python (bin/conda-unpack)
2024-11-26 15:36:17 (525988): wrapper: created child process 526027
2024-11-26 15:36:18 (525988): bin/python exited; CPU time 0.112388
2024-11-26 15:36:18 (525988): wrapper: running bin/tar (xjvf input.tar.bz2)
2024-11-26 15:36:18 (525988): wrapper: created child process 526028
2024-11-26 15:36:19 (525988): bin/tar exited; CPU time 0.000684
2024-11-26 15:36:19 (525988): wrapper: running bin/bash (run.sh)
2024-11-26 15:36:19 (525988): wrapper: created child process 526033
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/25/bin
+++ dirname /var/lib/boinc/slots/25/bin
++ local full_path_env=/var/lib/boinc/slots/25
+++ basename /var/lib/boinc/slots/25
++ local env_name=25
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/25
++ CONDA_PREFIX=/var/lib/boinc/slots/25
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/25/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(25) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/25/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/25/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/25:/var/lib/boinc/slots/25/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/25:/var/lib/boinc/slots/25/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/25/tmp
+ TMP=/var/lib/boinc/slots/25/tmp
+ mkdir -p /var/lib/boinc/slots/25/tmp
+ export CUDA_VISIBLE_DEVICES=1
+ CUDA_VISIBLE_DEVICES=1
+ export LD_LIBRARY_PATH=/var/lib/boinc/slots/25/lib:
+ LD_LIBRARY_PATH=/var/lib/boinc/slots/25/lib:
+ export OMP_NUM_THREADS=1
+ OMP_NUM_THREADS=1
+ echo 'Running PySCF'
+ python run.py
geometric-optimize called with the following command line:
run.py
[91m())))))))))))))))/[0m
[91m())))))))))))))))))))))))),[0m
[91m*)))))))))))))))))))))))))))))))))[0m
[94m#,[0m [91m()))))))))/[0m [91m.)))))))))),[0m
[94m#%%%%,[0m [91m())))))[0m [91m.))))))))*[0m
[94m*%%%%%%,[0m [91m))[0m [93m..[0m [91m,))))))).[0m
[94m*%%%%%%,[0m [93m***************/.[0m [91m.)))))))[0m
[94m#%%/[0m [94m(%%%%%%,[0m [93m/*********************.[0m [91m)))))))[0m
[94m.%%%%%%#[0m [94m*%%%%%%,[0m [93m*******/,[0m [93m**********,[0m [91m.))))))[0m
[94m.%%%%%%/[0m [94m*%%%%%%,[0m [93m**[0m [93m********[0m [91m.))))))[0m
[94m##[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [93m,******[0m [91m/)))))[0m
[94m%%%%%%[0m [94m.%%%%%%#[0m [94m*%%%%%%,[0m [92m,/////.[0m [93m******[0m [91m))))))[0m
[94m#%[0m [94m%%[0m [94m.%%%%%%/[0m [94m*%%%%%%,[0m [92m////////,[0m [93m*****/[0m [91m,)))))[0m
[94m#%%[0m [94m%%%[0m [94m%%%#[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [92m///////.[0m [93m/*****[0m [91m))))).[0m
[94m#%%%%.[0m [94m%%%%%#[0m [94m/%%%%%%*[0m [94m#%%%%%%[0m [92m/////)[0m [93m******[0m [91m))))),[0m
[94m#%%%%##%[0m [94m%%%#[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [92m///////.[0m [93m/*****[0m [91m))))).[0m
[94m##[0m [94m%%%[0m [94m.%%%%%%/[0m [94m*%%%%%%,[0m [92m////////.[0m [93m*****/[0m [91m,)))))[0m
[94m#%%%%#[0m [94m/%%%%%%/[0m [94m(%%%%%%[0m [92m/)/)//[0m [93m******[0m [91m))))))[0m
[94m##[0m [94m.%%%%%%/[0m [94m(%%%%%%,[0m [93m*******[0m [91m))))))[0m
[94m.%%%%%%/[0m [94m*%%%%%%,[0m [93m**.[0m [93m/*******[0m [91m.))))))[0m
[94m*%%%%%%/[0m [94m(%%%%%%[0m [93m********/*..,*/*********[0m [91m*))))))[0m
[94m#%%/[0m [94m(%%%%%%,[0m [93m*********************/[0m [91m)))))))[0m
[94m*%%%%%%,[0m [93m,**************/[0m [91m,))))))/[0m
[94m(%%%%%%[0m [91m()[0m [91m))))))))[0m
[94m#%%%%,[0m [91m())))))[0m [91m,)))))))),[0m
[94m#,[0m [91m())))))))))[0m [91m,)))))))))).[0m
[91m()))))))))))))))))))))))))))))))/[0m
[91m())))))))))))))))))))))))).[0m
[91m())))))))))))))),[0m
-=# [1;94m geomeTRIC started. Version: 1.0.2 [0m #=-
Current date and time: 2024-11-26 15:36:20
Custom engine selected.
Bonds will be generated from interatomic distances less than 1.20 times sum of covalent radii
60 internal coordinates being used (instead of 60 Cartesians)
Internal coordinate system (atoms numbered from 1):
Distance 1-2
Distance 1-16
Distance 1-17
Distance 1-18
Distance 2-3
Distance 3-4
Distance 3-5
Distance 5-6
Distance 5-15
Distance 6-7
Distance 6-19
Distance 7-8
Distance 7-9
Distance 9-10
Distance 9-11
Distance 11-12
Distance 11-15
Distance 12-13
Distance 12-14
Distance 15-20
Angle 2-1-16
Angle 2-1-17
Angle 2-1-18
Angle 16-1-17
Angle 16-1-18
Angle 17-1-18
Angle 1-2-3
Angle 2-3-5
Angle 4-3-5
Angle 3-5-15
Angle 6-5-15
Angle 5-6-19
Angle 7-6-19
Angle 6-7-9
Angle 8-7-9
Angle 7-9-11
Angle 10-9-11
Angle 9-11-15
Angle 12-11-15
Angle 11-12-14
Angle 13-12-14
Angle 5-15-20
Angle 11-15-20
Out-of-Plane 3-2-4-5
Out-of-Plane 5-3-6-15
Out-of-Plane 6-5-7-19
Out-of-Plane 7-6-8-9
Out-of-Plane 9-7-10-11
Out-of-Plane 11-9-12-15
Out-of-Plane 12-11-13-14
Out-of-Plane 15-5-11-20
Dihedral 16-1-2-3
Dihedral 17-1-2-3
Dihedral 18-1-2-3
Dihedral 1-2-3-4
Dihedral 1-2-3-5
Dihedral 2-3-5-6
Dihedral 2-3-5-15
Dihedral 4-3-5-6
Dihedral 4-3-5-15
Dihedral 3-5-6-7
Dihedral 3-5-6-19
Dihedral 15-5-6-7
Dihedral 15-5-6-19
Dihedral 3-5-15-11
Dihedral 3-5-15-20
Dihedral 6-5-15-11
Dihedral 6-5-15-20
Dihedral 5-6-7-8
Dihedral 5-6-7-9
Dihedral 19-6-7-8
Dihedral 19-6-7-9
Dihedral 6-7-9-10
Dihedral 6-7-9-11
Dihedral 8-7-9-10
Dihedral 8-7-9-11
Dihedral 7-9-11-12
Dihedral 7-9-11-15
Dihedral 10-9-11-12
Dihedral 10-9-11-15
Dihedral 9-11-12-13
Dihedral 9-11-12-14
Dihedral 15-11-12-13
Dihedral 15-11-12-14
Dihedral 9-11-15-5
Dihedral 9-11-15-20
Dihedral 12-11-15-5
Dihedral 12-11-15-20
Translation-X 1-20
Translation-Y 1-20
Translation-Z 1-20
Rotation-A 1-20
Rotation-B 1-20
Rotation-C 1-20
<class 'geometric.internal.Distance'> : 20
<class 'geometric.internal.Angle'> : 23
<class 'geometric.internal.OutOfPlane'> : 8
<class 'geometric.internal.Dihedral'> : 37
<class 'geometric.internal.TranslationX'> : 1
<class 'geometric.internal.TranslationY'> : 1
<class 'geometric.internal.TranslationZ'> : 1
<class 'geometric.internal.RotationA'> : 1
<class 'geometric.internal.RotationB'> : 1
<class 'geometric.internal.RotationC'> : 1
> ===== Optimization Info: ====
> Job type: Energy minimization
> Maximum number of optimization cycles: 300
> Initial / maximum trust radius (Angstrom): 0.100 / 0.300
> Convergence Criteria:
> Will converge when all 5 criteria are reached:
> |Delta-E| < 1.00e-06
> RMS-Grad < 3.00e-04
> Max-Grad < 4.50e-04
> RMS-Disp < 1.20e-03
> Max-Disp < 1.80e-03
> === End Optimization Info ===
CUDA Error of GINTint2e_jk_kernel: out of memory
Traceback (most recent call last):
File "/var/lib/boinc/slots/25/run.py", line 92, in <module>
mol_eq = optimize(mf_GPU, maxsteps=maxn, callback=callback)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/pyscf/geomopt/geometric_solver.py", line 189, in optimize
return kernel(method, assert_convergence=assert_convergence, include_ghost=include_ghost,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/pyscf/geomopt/geometric_solver.py", line 160, in kernel
geometric.optimize.run_optimizer(customengine=engine, input=tmpf,
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/geometric/optimize.py", line 939, in run_optimizer
progress = Optimize(coords, M, IC, engine, dirname, params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/geometric/optimize.py", line 778, in Optimize
return optimizer.optimizeGeometry()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/geometric/optimize.py", line 691, in optimizeGeometry
self.calcEnergyForce()
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/geometric/optimize.py", line 282, in calcEnergyForce
spcalc = self.engine.calc(self.X, self.dirname, read_data=(self.Iteration==0))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/geometric/engine.py", line 253, in calc
result = self.calc_new(coords, dirname)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/pyscf/geomopt/geometric_solver.py", line 88, in calc_new
energy, gradients = g_scanner(mol)
^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 633, in __call__
de = self.kernel(**kwargs)
^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/pyscf/grad/rhf.py", line 415, in kernel
de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/gpu4pyscf/grad/rhf.py", line 523, in grad_elec
dvhf = mf_grad.get_veff(mol, dm0)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/gpu4pyscf/df/grad/rks.py", line 95, in get_veff
vj, vk, vjaux, vkaux = ks_grad.get_jk(mol, dm)
^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/gpu4pyscf/df/grad/rhf.py", line 220, in get_jk
vj_tmp, vk_tmp = int3c2e.get_int3c2e_ip_jk(intopt, cp_kl_id, 'ip1', rhoj_tmp, rhok_tmp, dm_cart, omega=omega)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/var/lib/boinc/slots/25/lib/python3.11/site-packages/gpu4pyscf/df/int3c2e.py", line 433, in get_int3c2e_ip_jk
raise RuntimeError(f'GINT_getjk_int2e_ip failed, err={err}')
RuntimeError: GINT_getjk_int2e_ip failed, err=1
2024-11-26 15:36:41 (525988): bin/bash exited; CPU time 20.678399
2024-11-26 15:36:41 (525988): app exit status: 0x1
2024-11-26 15:36:41 (525988): called boinc_finish(195)
</stderr_txt>
]]>
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